tert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate

C16H16F3N3O2 — CID 11739278

IUPACtert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(F)(F)F)c1ccc(C#N)c(C#N)c1
InChIInChI=1S/C16H16F3N3O2/c1-15(2,3)24-14(23)9-22(10-16(17,18)19)13-5-4-11(7-20)12(6-13)8-21/h4-6H,9-10H2,1-3H3
InChIKeyFCEGXIASLOBURF-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate

tert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate (PubChem CID 11739278) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is tert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate
PubChem CID11739278
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Nametert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(F)(F)F)c1ccc(C#N)c(C#N)c1
InChIInChI=1S/C16H16F3N3O2/c1-15(2,3)24-14(23)9-22(10-16(17,18)19)13-5-4-11(7-20)12(6-13)8-21/h4-6H,9-10H2,1-3H3
InChIKeyFCEGXIASLOBURF-UHFFFAOYSA-N
XLogP3.14
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate (CID 11739278) is tert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate is CC(C)(C)OC(=O)CN(CC(F)(F)F)c1ccc(C#N)c(C#N)c1.
What is the InChIKey of tert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate?
The InChIKey is FCEGXIASLOBURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-15(2,3)24-14(23)9-22(10-16(17,18)19)13-5-4-11(7-20)12(6-13)8-21/h4-6H,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate?
tert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate has a molecular weight of 339.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate is sourced from PubChem (CID 11739278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).